Crystallography Open Database

Information card for entry 7112576

Preview

Coordinates	7112576.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-((1-(4-methoxybenzyl)piperidin-4-yl)methyloxy)pyrrolo (1,2- a)thieno(3,2-e)pyrazine
Chemical name	5-[(1-(4-methoxybenzyl)piperidin-4-yl)methyloxy]pyrrolo [1,2-a]thieno[3,2-e]pyrazine
Formula	C23 H25 N3 O2 S
Calculated formula	C23 H25 N3 O2 S
SMILES	s1c2n3c(c(OCC4CCN(CC4)Cc4ccc(OC)cc4)nc2cc1)ccc3
Title of publication	Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands
Authors of publication	Lecoutey, Cédric; Rochais, Christophe; Genest, David; Butt-Gueulle, Sabrina; Ballandonne, Céline; Corvaisier, Sophie; Dulin, Fabienne; Lepailleur, Alban; Sopkova-de Oliveira Santos, Jana; Dallemagne, Patrick
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	5
Pages of publication	627
a	18.4455 ± 0.0005 Å
b	5.8641 ± 0.0002 Å
c	20.5004 ± 0.0006 Å
α	90°
β	114.067 ± 0.001°
γ	90°
Cell volume	2024.69 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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